1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 768023
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-26-18-21(19-28-14-12-27(13-15-28)16-17-29-2)24(25-26)20-8-10-23(11-9-20)30-22-6-4-3-5-7-22/h3-11,18H,12-17,19H2,1-2H3
• InChIKey: QUUTWBYPJVWNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0195515
• LogD (pH = 7.4): 2.7942965
• Log P: 3.6760097
• 摩尔折射率: 131.6027 cm^3
• 极化性: 47.958927 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -2.27
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7